EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SC0BU1F8LI
EPA CompTox	DTXSID4063589

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SC0BU1F8LI

EPA CompTox

DTXSID4063589


InChI Key	SCBQUBIXYNMXER-UHFFFAOYSA-N
Smiles	OC1COC(Cc2ccccc2)OC1
InChI	InChI=1S/C11H14O3/c12-10-7-13-11(14-8-10)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2

InChI Key

SCBQUBIXYNMXER-UHFFFAOYSA-N

Smiles

OC1COC(Cc2ccccc2)OC1

InChI

InChI=1S/C11H14O3/c12-10-7-13-11(14-8-10)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2

Property Name	Value
Molecular Formula	C11H14O3
Molecular Weight	194.09
AlogP	0.96
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	38.69
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H14O3

Molecular Weight

194.09

AlogP

0.96

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

38.69

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	4740-79-8
NORMAN SUSDAT
FDA SRS	SC0BU1F8LI
PubChem	78476
ChemSpider	70841.0

Resources

Reference

CAS NUMBER

4740-79-8

NORMAN SUSDAT

FDA SRS

SC0BU1F8LI

PubChem

78476

ChemSpider

70841.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,3-DIOXAN-5-OL, 2-(PHENYLMETHYL)-

Structure

Physicochemical Descriptors

Cross References